2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide

C29H31F3N4O4 — CID 69161313

About 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide

2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 69161313) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 69161313
• Molecular Formula: C29H31F3N4O4
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide
• SMILES: CNC(=O)CC1CCN(c2ccc(C(F)(F)F)c(-n3nc(-c4cc(OC)cc(OC)c4)c4c(c3=O)CCC4)c2)C1
• InChI: InChI=1S/C29H31F3N4O4/c1-33-26(37)11-17-9-10-35(16-17)19-7-8-24(29(30,31)32)25(14-19)36-28(38)23-6-4-5-22(23)27(34-36)18-12-20(39-2)15-21(13-18)40-3/h7-8,12-15,17H,4-6,9-11,16H2,1-3H3,(H,33,37)
• InChIKey: ITHUKUURUFTJFL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide (CID 69161313) is 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide is CNC(=O)CC1CCN(c2ccc(C(F)(F)F)c(-n3nc(-c4cc(OC)cc(OC)c4)c4c(c3=O)CCC4)c2)C1.

What is the InChIKey of 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is ITHUKUURUFTJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-33-26(37)11-17-9-10-35(16-17)19-7-8-24(29(30,31)32)25(14-19)36-28(38)23-6-4-5-22(23)27(34-36)18-12-20(39-2)15-21(13-18)40-3/h7-8,12-15,17H,4-6,9-11,16H2,1-3H3,(H,33,37).

What are the key properties of 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide?

2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 556.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 69161313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).